Geometry & MOs

Info

ID:	86061
PubChem CID:	49881529
Reduced:	OSN2C11H13 (2)
Stoich.:	ABC2D11E13 (2)
Weight, g/mol:	404.134068
ΔH_f, kcal/mol:	-3.29
Dipole, Da:	5.73
IP(EA), eV:	-8.41(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-morpholin-4-yl-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SC(C)C(=O)NC2=CC=C(C=C2)OCC)CSC3=CC=CC=C3

DOS

IR

Vibrations